[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine

C13H14Cl2N2 — CID 20983273

IUPAC[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine
SMILESCc1cc(CN)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2/c1-8-5-10(7-16)9(2)17(8)11-3-4-12(14)13(15)6-11/h3-6H,7,16H2,1-2H3
InChIKeyJHFWRLQZNGNDJA-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.86
Rot. Bonds2

About [1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine

[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine (PubChem CID 20983273) has the molecular formula C13H14Cl2N2 and a molecular weight of 269.18 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine
PubChem CID20983273
Molecular FormulaC13H14Cl2N2
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine
SMILESCc1cc(CN)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2/c1-8-5-10(7-16)9(2)17(8)11-3-4-12(14)13(15)6-11/h3-6H,7,16H2,1-2H3
InChIKeyJHFWRLQZNGNDJA-UHFFFAOYSA-N
XLogP3.86
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine?
The IUPAC name of [1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine (CID 20983273) is [1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine?
The canonical SMILES for [1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine is Cc1cc(CN)c(C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine?
The InChIKey is JHFWRLQZNGNDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2/c1-8-5-10(7-16)9(2)17(8)11-3-4-12(14)13(15)6-11/h3-6H,7,16H2,1-2H3.
What are the key properties of [1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine?
[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine has a molecular weight of 269.18 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine is sourced from PubChem (CID 20983273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).